ID: ALA4518377

Max Phase: Preclinical

Molecular Formula: C83H121N13O29S

Molecular Weight: 1797.01

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C83H121N13O29S/c1-2-3-26-60(77(110)88-50-70(100)90-64(46-56-49-87-59-27-22-21-25-58(56)59)79(112)96-67(51-97)82(115)95-66(48-75(107)108)81(114)93-62(76(84)109)44-54-23-17-16-18-24-54)92-78(111)63(45-55-30-32-57(33-31-55)125-126(118,119)120)94-80(113)65(47-74(105)106)91-72(102)53-124-43-41-122-39-37-86-71(101)52-123-42-40-121-38-36-85-68(98)35-34-61(83(116)117)89-69(99)28-19-14-12-10-8-6-4-5-7-9-11-13-15-20-29-73(103)104/h16-18,21-25,27,30-33,49,60-67,87,97H,2-15,19-20,26,28-29,34-48,50-53H2,1H3,(H2,84,109)(H,85,98)(H,86,101)(H,88,110)(H,89,99)(H,90,100)(H,91,102)(H,92,111)(H,93,114)(H,94,113)(H,95,115)(H,96,112)(H,103,104)(H,105,106)(H,107,108)(H,116,117)(H,118,119,120)/t60-,61-,62-,63-,64-,65-,66-,67-/m0/s1

Standard InChI Key:  KHGSCPBMZXNRNV-OMBHGISSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1797.01

Molecular Weight (Monoisotopic): 1795.8114

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Sensfuss U, Kruse T, Skyggebjerg RB, Uldam HK, Vestergaard B, Huus K, Vinther TN, Reinau ME, Schéele S, Clausen TR..  (2019)  Structure-Activity Relationships and Characterization of Highly Selective, Long-Acting, Peptide-Based Cholecystokinin 1 Receptor Agonists.,  62  (3): [PMID:30624060] [10.1021/acs.jmedchem.8b01558]

Source

Source(1):

• Scientific Literature